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Geometry for C6H4Cl2 (1,4-dichlorobenzene) 1AG D2H

1910171554
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N

B1B95/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3803   1.3803 0.0000 0.0000
C2 0.0000 0.0000 -1.3803   -1.3803 0.0000 0.0000
C3 0.0000 1.2089 0.6946   0.6946 1.2089 0.0000
C4 0.0000 -1.2089 0.6946   0.6946 -1.2089 0.0000
C5 0.0000 -1.2089 -0.6946   -0.6946 -1.2089 0.0000
C6 0.0000 1.2089 -0.6946   -0.6946 1.2089 0.0000
Cl7 0.0000 0.0000 3.1176   3.1176 0.0000 0.0000
Cl8 0.0000 0.0000 -3.1176   -3.1176 0.0000 0.0000
H9 0.0000 2.1467 1.2457   1.2457 2.1467 0.0000
H10 0.0000 -2.1467 1.2457   1.2457 -2.1467 0.0000
H11 0.0000 -2.1467 -1.2457   -1.2457 -2.1467 0.0000
H12 0.0000 2.1467 -1.2457   -1.2457 2.1467 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 Cl7 Cl8 H9 H10 H11 H12
C1 2.7606 1.3898 1.3898 2.4014 2.4014 1.7373 4.4979 2.1509 2.1509 3.3917 3.3917
C2 2.7606 2.4014 2.4014 1.3898 1.3898 4.4979 1.7373 3.3917 3.3917 2.1509 2.1509
C3 1.3898 2.4014 2.4178 2.7885 1.3892 2.7078 3.9993 1.0877 3.4005 3.8761 2.1550
C4 1.3898 2.4014 2.4178 1.3892 2.7885 2.7078 3.9993 3.4005 1.0877 2.1550 3.8761
C5 2.4014 1.3898 2.7885 1.3892 2.4178 3.9993 2.7078 3.8761 2.1550 1.0877 3.4005
C6 2.4014 1.3898 1.3892 2.7885 2.4178 3.9993 2.7078 2.1550 3.8761 3.4005 1.0877
Cl7 1.7373 4.4979 2.7078 2.7078 3.9993 3.9993 6.2351 2.8482 2.8482 4.8627 4.8627
Cl8 4.4979 1.7373 3.9993 3.9993 2.7078 2.7078 6.2351 4.8627 4.8627 2.8482 2.8482
H9 2.1509 3.3917 1.0877 3.4005 3.8761 2.1550 2.8482 4.8627 4.2934 4.9638 2.4913
H10 2.1509 3.3917 3.4005 1.0877 2.1550 3.8761 2.8482 4.8627 4.2934 2.4913 4.9638
H11 3.3917 2.1509 3.8761 2.1550 1.0877 3.4005 4.8627 2.8482 4.9638 2.4913 4.2934
H12 3.3917 2.1509 2.1550 3.8761 3.4005 1.0877 4.8627 2.8482 2.4913 4.9638 4.2934
Maximum atom distance is 6.2351Å between atoms Cl7 and Cl8.
picture of 1,4-dichlorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 119.562 C1 C4 C5 119.562
C2 C5 C4 119.562 C2 C6 C3 119.562
C3 C1 C4 120.875 C3 C1 Cl7 119.562
C4 C1 Cl7 119.562 C5 C2 C6 120.875
C5 C2 Cl8 119.562 C6 C2 Cl8 119.562
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.999 C1 C4 H10 119.999
C2 C5 H11 119.999 C2 C6 H12 119.999
C3 C6 H12 120.439 C4 C5 H11 120.439
C5 C4 H10 120.439 C6 C3 H9 120.439

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.